mp-10577/Sr5NbN5/anharm

Space group: Pbcm (57)
Link: Materials Project
Download: mp-10577.tar.gz

Equation of state

../../_images/fig_bm212.png — (a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr613.png — (a) Phonon dispersion with participation ratio and DOS

../../_images/fig_thermo613.png — (b) Thermodynamic properties

Grüneisen parameters

../../_images/fig_gru_all401.png — (a) Grüneisen parameters

../../_images/fig_gruneisen401.png — (b) Phonon dispersion with Grüneisen parameters

Thermal conductivity

3-phonon (LASSO) — q-mesh: 11x4x9, supercell: 2x1x1

../../_images/fig_kappa780.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_kappa_vs_grain_size407.png — (b) Peierls lattice thermal conductivity w.r.t grain size

Phonon lifetime and scattering rates

../../_images/fig_lifetime399.png — (a) Phonon lifetime due to phonon-phonon scattering

../../_images/fig_scat_rates398.png — (b) Phonon scattering rates

Cumulative and spectral thermal conductivity

../../_images/fig_cumu_frequency399.png — (a) Spectral and cumulative thermal conductivity w.r.t frequency

../../_images/fig_cumu_mfp399.png — (b) Spectral and cumulative thermal conductivity w.r.t MFP

Force constants

../../_images/fig_fc2530.png — (a) Force constants w.r.t atomic distance

Summary

../../_images/fig_kappa781.png — (a) Temperature-dependent lattice thermal conductivity

../../_images/fig_times898.png — (b) Computation time